We consider the problem of calculating the weak and strong topological indices in noncentrosymmetric time-reversal (T) invariant insulators. In 2D we use a gauge corresponding to hybrid Wannier functions that are maximally localized in one dimension. Although this gauge is not smoothly defined on the two torus, it respects the T symmetry of the system and allows for a definition of the Z(2) invariant in terms of time-reversal polarization. In 3D we apply the 2D approach to T-invariant planes. We illustrate the method with first-principles calculations on GeTe and on HgTe under [001] and [111] strain. Our approach differs from ones used previously for noncentrosymmetric materials and should be easier to implement in ab initio code packages.
| Original language | English |
|---|---|
| Article number | 235401 |
| Number of pages | 9 |
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 83 |
| Issue number | 23 |
| DOIs | |
| State | Published - 2 Jun 2011 |
| Externally published | Yes |
ID: 9471323